NeurIPS 2025 论文列表

We develop a Frank-Wolfe algorithm with corrective steps, generalizing previous algorithms including Blended Conditional Gradients, Blended Pairwise Conditional Gradients, and Fully-Corrective Frank-Wolfe. For this, we prove tight convergence guarantees together with an optimal face identification property. Furthermore, we propose two highly efficient corrective steps for convex quadratic objectives based on linear optimization or linear system solving, akin to Wolfe's Minimum-Norm Point algorithm, and prove finite-time convergence under suitable conditions. Beyond optimization problems that are directly quadratic, we revisit two algorithms, Split Conditional Gradient and Second-Order Conditional Gradient Sliding, which can leverage quadratic corrections to accelerate the solution of their quadratic subproblems. We show improved convergence rates for the first and prove broader applicability for the second. Finally, we demonstrate substantial computational speedups for Frank-Wolfe-based algorithms with quadratic corrections across the considered problem classes.

We consider random instances of non-convex perceptron problems in the high-dimensional limit of a large number of examples $M$ and weights $N$, with finite load $\alpha = M/N$. We develop a formalism based on replica theory to predict the fundamental limits of efficiently sampling the solution space using generative diffusion algorithms, conjectured to be saturated when the score function is provided by Approximate Message Passing. For the spherical perceptron with negative margin $\kappa$, we find that the uniform distribution over solutions can be efficiently sampled in most of the Replica Symmetric region of the $\alpha$–$\kappa$ plane. In contrast, for binary weights, sampling from the uniform distribution remains intractable. A theoretical analysis of this obstruction leads us to identify a potential $U(s) = -\log(s)$, under which the corresponding tilted distribution becomes efficiently samplable via diffusion. Moreover, we show numerically that an annealing procedure over the shape of this potential yields a fast and robust Markov Chain Monte Carlo algorithm for sampling the solution space of the binary perceptron.

Predicting the bioactivity of candidate ligands remains a central challenge in drug discovery. Ligands and endogenous substrates often compete for the same binding sites on target proteins, and the extent to which a ligand can modulate protein function depends not only on its binding but also on how effectively it occupies the relevant pocket. However, most existing methods focus narrowly on local interactions within protein–ligand complexes and neglect spatial emptiness—the unoccupied regions within the binding site that may permit endogenous molecules to engage or interfere. Such unfilled space can diminish the ligand’s functional impact, regardless of binding affinity. To overcome this key limitation in protein–ligand modeling, we propose LigoSpace, a novel method integrating three core components. LigoSpace introduces GeoREC (Geometric Representation of Spatial Emptiness in Complexes) to quantify atomic-level empty space and Union-Pocket to unify multiple protein pockets, providing a global view of binding sites. Additionally, LigoSpace employs a pairwise loss instead of commonly used MSE loss, to better capture relative relationships critical for drug discovery. Extensive experiments on multiple datasets with diverse bioactivity types demonstrate that LigoSpace significantly improves performance when integrated into state-of-the-art models, highlighting the effectiveness of its novel components.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, we present a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only $\sim$50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to build increasingly capable AI models.

Dense image correspondence is central to many applications, such as visual odometry, 3D reconstruction, object association, and re-identification. Historically, dense correspondence has been tackled separately for wide-baseline scenarios and optical flow estimation, despite the common goal of matching content between two images. In this paper, we develop a Unified Flow \& Matching model (UFM), which is trained on unified data for pixels that are co-visible in both source and target images. UFM uses a simple, generic transformer architecture that directly regresses the $(u,v)$ flow. It is easier to train and more accurate for large flows compared to the typical coarse-to-fine cost volumes in prior work. UFM is 28\% more accurate than state-of-the-art flow methods (Unimatch), while also having 62\% less error and 6.7x faster than dense wide-baseline matchers (RoMa). UFM is the first to demonstrate that unified training can outperform specialized approaches across both domains. This result enables fast, general-purpose correspondence and opens new directions for multi-modal, long-range, and real-time correspondence tasks.

Recently, traffic sign recognition (TSR) systems have become a prominent target for physical adversarial attacks. These attacks typically rely on conspicuous stickers and projections, or using invisible light and acoustic signals that can be easily blocked. In this paper, we introduce a novel attack medium, i.e., fluorescent ink, to design a stealthy and effective physical adversarial patch, namely FIPatch, to advance the state-of-the-art. Specifically, we first model the fluorescence effect in the digital domain to identify the optimal attack settings, which guide the real-world fluorescence parameters. By applying a carefully designed fluorescence perturbation to the target sign, the attacker can later trigger a fluorescent effect using invisible ultraviolet light, causing the TSR system to misclassify the sign and potentially leading to traffic accidents. We conducted a comprehensive evaluation to investigate the effectiveness of FIPatch, which shows a success rate of 98.31% in low-light conditions. Furthermore, our attack successfully bypasses five popular defenses and achieves a success rate of 96.72%.

Predicting interactions between biochemical entities is a core challenge in drug discovery and systems biology, often hindered by limited data and poor generalization to unseen entities. Traditional discriminative models frequently underperform in such settings. We propose BioCG (Biochemical Constrained Generation), a novel framework that reformulates interaction prediction as a constrained sequence generation task. BioCG encodes target entities as unique discrete sequences via Iterative Residual Vector Quantization (I-RVQ) and trains a generative model to produce the sequence of an interacting partner given a query entity. A trie-guided constrained decoding mechanism, built from a catalog of valid target sequences, concentrates the model's learning on the critical distinctions between valid biochemical options, ensuring all outputs correspond to an entity within the pre-defined target catalog. An information-weighted training objective further focuses learning on the most critical decision points. BioCG achieves state-of-the-art (SOTA) performance across diverse tasks, Drug-Target Interaction (DTI), Drug-Drug Interaction (DDI), and Enzyme-Reaction Prediction, especially in data-scarce and cold-start conditions. On the BioSNAP DTI benchmark, for example, BioCG attains an AUC of 89.31\% on unseen proteins, representing a 14.3 percentage point gain over prior SOTA. By directly generating interacting partners from a known biochemical space, BioCG provides a robust and data-efficient solution for in-silico biochemical discovery.

Safe Reinforcement Learning (RL) is crucial for achieving high performance while ensuring safety in real-world applications. However, the complex interplay of multiple uncertainty sources in real environments poses significant challenges for interpretable risk assessment and robust decision-making. To address these challenges, we propose \textbf{Fuz-RL}, a fuzzy measure-guided robust framework for safe RL. Specifically, our framework develops a novel fuzzy Bellman operator for estimating robust value functions using Choquet integrals. Theoretically, we prove that solving the Fuz-RL problem (in Constrained Markov Decision Process (CMDP) form) is equivalent to solving distributionally robust safe RL problems (in robust CMDP form), effectively avoiding min-max optimization. Empirical analyses on safe-control-gym and safety-gymnasium scenarios demonstrate that Fuz-RL effectively integrates with existing safe RL baselines in a model-free manner, significantly improving both safety and control performance under various types of uncertainties in observation, action, and dynamics.

LLM ensembles are widely used for LLM judges. However, how to estimate their accuracy, especially in an efficient way, is unknown. In this paper, we present a principled $\textit{maximum a posteriori}$ (MAP) framework for an economical and precise estimation of the performance of LLM ensemble judgment. We first propose a mixture of Beta-Binomial distributions to model the judgment distribution, revising from the vanilla Binomial distribution. Next, we introduce a conformal prediction-driven approach that enables adaptive stopping during iterative sampling to balance accuracy with efficiency. Furthermore, we design a prior transfer mechanism that utilizes learned distributions on open-source datasets to improve estimation on a target dataset when only scarce annotations are available. Finally, we present $\texttt{BetaConform}$, a framework that integrates our distribution assumption, adaptive stopping, and the prior transfer mechanism to deliver a theoretically guaranteed distribution estimation of LLM ensemble judgment with minimum labeled samples. $\texttt{BetaConform}$ is also validated empirically. For instance, with only $10$ samples from the TruthfulQA dataset, for a Llama ensembled judge, $\texttt{BetaConform}$ gauges its performance with an error margin as small as $3.37\\%$.

Recently, text-to-image diffusion models have been widely used for style mimicry and personalized customization through methods such as DreamBooth and Textual Inversion. This has raised concerns about intellectual property protection and the generation of deceptive content. Recent studies, such as Glaze and Anti-DreamBooth, have proposed using adversarial noise to protect images from these attacks. However, recent purification-based methods, such as DiffPure and Noise Upscaling, have successfully attacked these latest defenses, showing the vulnerabilities of these methods. Moreover, present methods show limited transferability across models, making them less effective against unknown text-to-image models. To address these issues, we propose a novel anti-mimicry method, StyleGuard. We propose a novel style loss that optimizes the style-related features in the latent space to make it deviate from the original image, which improves model-agnostic transferability. Additionally, to enhance the perturbation's ability to bypass diffusion-based purification, we designed a novel upscale loss that involves ensemble purifiers and upscalers during training. Extensive experiments on the WikiArt and CelebA datasets demonstrate that StyleGuard outperforms existing methods in robustness against various transformations and purifications, effectively countering style mimicry in various models. Moreover, StyleGuard is effective on different style mimicry methods, including DreamBooth and Textual Inversion. The code is available at \url{https://github.com/PolyLiYJ/StyleGuard}.

Text-to-image diffusion models often exhibit degraded performance when generating images beyond their training resolution. Recent training-free methods can mitigate this limitation, but they often require substantial computation or are incompatible with recent Diffusion Transformer models. In this paper, we propose ScaleDiff, a model-agnostic and highly efficient framework for extending the resolution of pretrained diffusion models without any additional training. A core component of our framework is Neighborhood Patch Attention (NPA), an efficient mechanism that reduces computational redundancy in the self-attention layer with non-overlapping patches. We integrate NPA into an SDEdit pipeline and introduce Latent Frequency Mixing (LFM) to better generate fine details. Furthermore, we apply Structure Guidance to enhance global structure during the denoising process. Experimental results demonstrate that ScaleDiff achieves state-of-the-art performance among training-free methods in terms of both image quality and inference speed on both U-Net and Diffusion Transformer architectures.

Geometric models like DUSt3R have shown great advances in understanding the geometry of a scene from pairs of photos. However, they fail when the inputs are from vastly different viewpoints (e.g., aerial vs.\ ground) or modalities (e.g., photos vs.\ abstract drawings) compared to what was observed during training. This paper addresses a challenging version of this problem: predicting correspondences between ground-level photos and floor plans. Current datasets for joint photo--floor plan reasoning are limited, either lacking in varying modalities (VIGOR) or lacking in correspondences (WAFFLE). To address these limitations, we introduce a new dataset, C3, created by first reconstructing a number of scenes in 3D from Internet photo collections via structure-from-motion, then manually registering the reconstructions to floor plans gathered from the Internet, from which we can derive correspondence between images and floor plans. C3 contains 90K paired floor plans and photos across 597 scenes with 153M pixel-level correspondences and 85K camera poses. We find that state-of-the-art correspondence models struggle on this task. By training on our new data, we can improve on the best performing method by 34\% in RMSE. We also identify open challenges in cross-modal geometric reasoning that our dataset aims to help address. Our project website is available at: \url{https://c3po-correspondence.github.io/}.

Leveraging diffusion models, 3D LiDAR scene generation has achieved great success in both range-view and voxel-based representations. While recent voxel-based approaches can generate both geometric structures and semantic labels, existing range-view methods are limited to producing unlabeled LiDAR scenes. Relying on pretrained segmentation models to predict the semantic maps often results in suboptimal cross-modal consistency. To address this limitation while preserving the advantages of range-view representations, such as computational efficiency and simplified network design, we propose Spiral, a novel range-view LiDAR diffusion model that simultaneously generates depth, reflectance images, and semantic maps. Furthermore, we introduce novel semantic-aware metrics to evaluate the quality of the generated labeled range-view data. Experiments on SemanticKITTI and nuScenes datasets demonstrate that Spiral achieves state-of-the-art performance with the smallest parameter size, outperforming two-step methods that combine the best available generative and segmentation models. Additionally, we validate that Spiral’s generated range images can be effectively used for synthetic data augmentation in the downstream segmentation training, significantly reducing the labeling effort on LiDAR data.

Linear Recurrent Neural Networks (linear RNNs) have emerged as competitive alternatives to Transformers for sequence modeling, offering efficient training and linear-time inference. However, existing architectures face a fundamental trade-off between expressivity and efficiency, dictated by the structure of their state-transition matrices. Diagonal matrices, used in models such as Mamba, GLA, or mLSTM, yield fast runtime but have limited expressivity. To address this, recent architectures such as DeltaNet and RWKV-7 adopted a diagonal plus rank-1 structure, which allows simultaneous token and channel mixing, improving associative recall and, as recently shown, state-tracking when allowing negative eigenvalues in the state-transition matrices. Building on the interpretation of DeltaNet's recurrence as performing one step of online gradient descent per token on an associative recall loss, we introduce DeltaProduct, which instead takes multiple ($n_h$) steps per token. This naturally leads to diagonal plus rank-$n_h$ state-transition matrices, formed as products of $n_h$ generalized Householder transformations, providing a tunable mechanism to balance expressivity and efficiency. We provide a detailed theoretical characterization of the state-tracking capability of DeltaProduct in finite precision and how it improves by increasing $n_h$. Our extensive experiments demonstrate that DeltaProduct outperforms DeltaNet in both state-tracking and language modeling, while also showing significantly improved length extrapolation capabilities.

We propose Shallow Flow Matching (SFM), a novel mechanism that enhances flow matching (FM)-based text-to-speech (TTS) models within a coarse-to-fine generation paradigm. Unlike conventional FM modules, which use the coarse representations from the weak generator as conditions, SFM constructs intermediate states along the FM paths from these representations. During training, we introduce an orthogonal projection method to adaptively determine the temporal position of these states, and apply a principled construction strategy based on a single-segment piecewise flow. The SFM inference starts from the intermediate state rather than pure noise, thereby focusing computation on the latter stages of the FM paths. We integrate SFM into multiple TTS models with a lightweight SFM head. Experiments demonstrate that SFM yields consistent gains in speech naturalness across both objective and subjective evaluations, and significantly accelerates inference when using adaptive-step ODE solvers. Demo and codes are available at https://ydqmkkx.github.io/SFMDemo/.

Recent advances in 3D Gaussian Splatting (3DGS) have enabled real-time, high-fidelity view synthesis, but remain critically dependent on camera poses estimated by Structure-from-Motion (SfM), which is notoriously unreliable in textureless indoor environments. To eliminate this dependency, recent pose-free variants have been proposed, yet they often fail under abrupt camera motion due to unstable initialization and purely photometric objectives. In this work, we introduce **Nope-RoomGS**, an optimization framework with no need for camera pose inputs, which effectively addresses the textureless regions and abrupt camera motion in indoor room environments through a local-to-global optimization paradigm for 3DGS reconstruction. In the local stage, we propose a lightweight local neural geometric representation to bootstrap a set of reliable local 3D Gaussians for separated short video clips, regularized by multi-frame tracking constraints and foundation model depth priors. This enables reliable initialization even in textureless regions or under abrupt camera motions. In the global stage, we fuse local 3D Gaussians into a unified 3DGS representation through an alternating optimization strategy that jointly refines camera poses and Gaussian parameters, effectively mitigating gradient interference between them. Furthermore, we decompose camera pose optimization based on a piecewise planarity assumption, further enhancing robustness under abrupt camera motion. Extensive experiments on Replica, ScanNet and Tanks & Temples demonstrate the state-of-the-art performance of our method in both camera pose estimation and novel view synthesis.

Sparse Autoencoders (SAEs) are widely used to interpret neural networks by identifying meaningful concepts from their representations. However, do SAEs truly uncover all concepts a model relies on, or are they inherently biased toward certain kinds of concepts? We introduce a unified framework that recasts SAEs as solutions to a bilevel optimization problem, revealing a fundamental challenge: each SAE imposes structural assumptions about how concepts are encoded in model representations, which in turn shapes what it can and cannot detect. This means different SAEs are not interchangeable -- switching architectures can expose entirely new concepts or obscure existing ones. To systematically probe this effect, we evaluate SAEs across a spectrum of settings: from controlled toy models that isolate key variables, to semi-synthetic experiments on real model activations and finally to large-scale, naturalistic datasets. Across this progression, we examine two fundamental properties that real-world concepts often exhibit: heterogeneity in intrinsic dimensionality (some concepts are inherently low-dimensional, others are not) and nonlinear separability. We show that SAEs fail to recover concepts when these properties are ignored, and we design a new SAE that explicitly incorporates both, enabling the discovery of previously hidden concepts and reinforcing our theoretical insights. Our findings challenge the idea of a universal SAE and underscores the need for architecture-specific choices in model interpretability. Overall, we argue an SAE does not just reveal concepts -- it determines what can be seen at all.

Transformers have demonstrated impressive in-context learning (ICL) capabilities, raising the question of whether they can serve as metalearners that adapt to new tasks using only a small number of in-context examples, without any further training. While recent theoretical work has studied transformers' ability to perform ICL, most of these analyses do not address the formal metalearning setting, where the objective is to solve a collection of related tasks more efficiently than would be possible by solving each task individually. In this paper, we provide the first theoretical analysis showing that a simplified transformer architecture trained via gradient descent can act as a near-optimal metalearner in a linear classification setting. We consider a natural family of tasks where each task corresponds to a class-conditional Gaussian mixture model, with the mean vectors lying in a shared $k$-dimensional subspace of $\mathbb{R}^d$. After training on a sufficient number of such tasks, we show that the transformer can generalize to a new task using only $\widetilde{O}(k / \widetilde{R}^4)$ in-context examples, where $\widetilde{R}$ denotes the signal strength at test time. This performance (almost) matches that of an optimal learner that knows exactly the shared subspace and significantly outperforms any learner that only has access to the in-context data, which requires $\Omega(d / \widetilde{R}^4)$ examples to generalize.

The emergence of multimodal large language models (MLLMs) has driven breakthroughs in egocentric vision applications. These applications necessitate persistent, context-aware understanding of objects, as users interact with tools in dynamic and cluttered environments. However, existing embodied benchmarks primarily focus on static scene exploration, emphasizing object's appearance and spatial attributes while neglecting the assessment of dynamic changes arising from users' interactions. capabilities in object-level spatiotemporal reasoning required for real-world interactions. To address this gap, we introduce EOC-Bench, an innovative benchmark designed to systematically evaluate object-centric embodied cognition in dynamic egocentric scenarios. Specially, EOC-Bench features 3,277 meticulously annotated QA pairs categorized into three temporal categories: Past, Present, and Future, covering 11 fine-grained evaluation dimensions and 3 visual object referencing types. To ensure thorough assessment, we develop a mixed-format human-in-the-loop annotation framework Based on EOC-Bench, we conduct comprehensive evaluations of various proprietary, open-source, and object-level MLLMs. EOC-Bench serves as a crucial tool for advancing the embodied object cognitive capabilities of MLLMs, establishing a robust foundation for developing reliable core models for embodied systems.